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- PDB-7z53: Structure of native leukocyte myeloperoxidase in complex with a t... -

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Basic information

Entry
Database: PDB / ID: 7z53
TitleStructure of native leukocyte myeloperoxidase in complex with a truncated version (SPIN truncated) of the Staphyloccal Peroxidase Inhibitor SPIN from Staphylococcus aureus
Components(Myeloperoxidase ...) x 3
KeywordsOXIDOREDUCTASE / protein inhibitor / Complex
Function / homology
Function and homology information


myeloperoxidase / hypochlorous acid biosynthetic process / Events associated with phagocytolytic activity of PMN cells / phagocytic vesicle lumen / response to gold nanoparticle / response to yeast / respiratory burst involved in defense response / low-density lipoprotein particle remodeling / azurophil granule / response to food ...myeloperoxidase / hypochlorous acid biosynthetic process / Events associated with phagocytolytic activity of PMN cells / phagocytic vesicle lumen / response to gold nanoparticle / response to yeast / respiratory burst involved in defense response / low-density lipoprotein particle remodeling / azurophil granule / response to food / defense response to fungus / response to mechanical stimulus / removal of superoxide radicals / secretory granule / hydrogen peroxide catabolic process / peroxidase activity / defense response / azurophil granule lumen / heparin binding / response to oxidative stress / response to lipopolysaccharide / lysosome / defense response to bacterium / intracellular membrane-bounded organelle / heme binding / Neutrophil degranulation / chromatin binding / negative regulation of apoptotic process / extracellular space / extracellular exosome / extracellular region / nucleoplasm / metal ion binding / nucleus
Similarity search - Function
Haem peroxidase, animal-type / Haem peroxidase domain superfamily, animal type / Animal haem peroxidase / Animal heme peroxidase superfamily profile. / Peroxidases proximal heme-ligand signature. / Haem peroxidase superfamily
Similarity search - Domain/homology
ACETATE ION / HEME C / OXALATE ION / : / Myeloperoxidase
Similarity search - Component
Biological speciesStaphylococcus aureus (bacteria)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.28 Å
AuthorsPfanzagl, V. / Brito, J.A.
Funding support Austria, 1items
OrganizationGrant numberCountry
Austrian Science Fund33997 Austria
CitationJournal: J.Biol.Chem. / Year: 2022
Title: The staphylococcal inhibitory protein SPIN binds to human myeloperoxidase with picomolar affinity but only dampens halide oxidation.
Authors: Leitgeb, U. / Furtmuller, P.G. / Hofbauer, S. / Brito, J.A. / Obinger, C. / Pfanzagl, V.
History
DepositionMar 7, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 26, 2022Provider: repository / Type: Initial release
Revision 1.1Nov 9, 2022Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 2.0Dec 7, 2022Group: Advisory / Atomic model / Category: atom_site / pdbx_validate_close_contact
Revision 2.1Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 3.0Oct 1, 2025Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / pdbx_entry_details ...atom_site / pdbx_entry_details / pdbx_modification_feature / pdbx_nonpoly_scheme / pdbx_struct_conn_angle / pdbx_validate_close_contact / struct_conn
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_seq_id / _pdbx_entry_details.has_protein_modification / _pdbx_nonpoly_scheme.auth_seq_num / _pdbx_nonpoly_scheme.pdb_seq_num / _pdbx_struct_conn_angle.ptnr2_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Myeloperoxidase light chain
B: Myeloperoxidase heavy chain
C: Myeloperoxidase light chain
D: Myeloperoxidase heavy chain
E: Myeloperoxidase inhibitor SPIN
F: Myeloperoxidase inhibitor SPIN
G: Myeloperoxidase light chain
H: Myeloperoxidase heavy chain
I: Myeloperoxidase light chain
J: Myeloperoxidase heavy chain
K: Myeloperoxidase inhibitor SPIN
L: Myeloperoxidase inhibitor SPIN
M: Myeloperoxidase light chain
N: Myeloperoxidase heavy chain
O: Myeloperoxidase light chain
P: Myeloperoxidase heavy chain
Q: Myeloperoxidase inhibitor SPIN
R: Myeloperoxidase inhibitor SPIN
S: Myeloperoxidase light chain
T: Myeloperoxidase heavy chain
U: Myeloperoxidase light chain
V: Myeloperoxidase heavy chain
W: Myeloperoxidase inhibitor SPIN
X: Myeloperoxidase inhibitor SPIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)599,81577
Polymers576,82624
Non-polymers22,98953
Water19,2401068
1
A: Myeloperoxidase light chain
B: Myeloperoxidase heavy chain
C: Myeloperoxidase light chain
D: Myeloperoxidase heavy chain
E: Myeloperoxidase inhibitor SPIN
F: Myeloperoxidase inhibitor SPIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,03221
Polymers144,2076
Non-polymers5,82515
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
G: Myeloperoxidase light chain
H: Myeloperoxidase heavy chain
I: Myeloperoxidase light chain
J: Myeloperoxidase heavy chain
K: Myeloperoxidase inhibitor SPIN
L: Myeloperoxidase inhibitor SPIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,36518
Polymers144,2076
Non-polymers5,15912
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
M: Myeloperoxidase light chain
N: Myeloperoxidase heavy chain
O: Myeloperoxidase light chain
P: Myeloperoxidase heavy chain
Q: Myeloperoxidase inhibitor SPIN
R: Myeloperoxidase inhibitor SPIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,68820
Polymers144,2076
Non-polymers6,48214
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
S: Myeloperoxidase light chain
T: Myeloperoxidase heavy chain
U: Myeloperoxidase light chain
V: Myeloperoxidase heavy chain
W: Myeloperoxidase inhibitor SPIN
X: Myeloperoxidase inhibitor SPIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,73018
Polymers144,2076
Non-polymers5,52412
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)257.022, 157.196, 166.560
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
Space group name HallP22ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x+1/2,y+1/2,-z
#4: -x,-y,z

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Components

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Myeloperoxidase ... , 3 types, 24 molecules ACGIMOSUBDHJNPTVEFKLQRWX

#1: Protein
Myeloperoxidase light chain


Mass: 12075.524 Da / Num. of mol.: 8 / Fragment: UNP RESIDUES 167-271 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / References: UniProt: P05164
#2: Protein
Myeloperoxidase heavy chain


Mass: 53234.191 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / References: UniProt: P05164
#3: Protein
Myeloperoxidase inhibitor SPIN


Mass: 6793.540 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: spn, KMZ21_01875 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A8E8QUP3

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Sugars , 7 types, 26 molecules

#4: Polysaccharide
beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}}LINUCSPDB-CARE
#5: Polysaccharide alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c6-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#6: Polysaccharide
alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1056.964 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/4,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5]/1-1-2-3-3-4/a4-b1_a6-f1_b4-c1_c3-d1_c6-e1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#7: Polysaccharide
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#8: Polysaccharide alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#9: Polysaccharide alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 910.823 Da / Num. of mol.: 1 / Source method: obtained synthetically
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3/a4-b1_b4-c1_c3-d1_c6-e1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#14: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 7 types, 1095 molecules

#10: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#11: Chemical
ChemComp-HEC / HEME C


Mass: 618.503 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C34H34FeN4O4 / Feature type: SUBJECT OF INVESTIGATION
#12: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#13: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#15: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Formula: C2H3O2
#16: Chemical ChemComp-OXL / OXALATE ION


Mass: 88.019 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C2O4
#17: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1068 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.94 Å3/Da / Density % sol: 58.12 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 8% (w/V) PEG 20000, 0.1 M BICINE pH 9, 0.5% (V/V) Dioxane

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.8731 Å
DetectorType: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Oct 11, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.8731 Å / Relative weight: 1
ReflectionResolution: 2.26→76.19 Å / Num. obs: 315034 / % possible obs: 99.92 % / Redundancy: 7.5 % / Biso Wilson estimate: 32.82 Å2 / CC1/2: 0.969 / Rmerge(I) obs: 0.3967 / Net I/σ(I): 3.64
Reflection shellResolution: 2.26→2.341 Å / Num. unique obs: 31286 / CC1/2: 0.173

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Processing

Software
NameVersionClassification
autoPROC1.0.5 (20210716)data processing
XDSFeb 5, 2021data reduction
Aimless0.7.7data scaling
STARANISOdata scaling
MoRDaphasing
Coot0.9.8model building
PHENIX1.20rc4_4425refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7QZR

7qzr


Resolution: 2.28→76.19 Å / SU ML: 0.2799 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.0822
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2291 12022 4.96 %
Rwork0.1741 230566 -
obs0.1768 242588 79.23 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 40.3 Å2
Refinement stepCycle: LAST / Resolution: 2.28→76.19 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms40206 0 1522 1068 42796
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.013642708
X-RAY DIFFRACTIONf_angle_d1.322558053
X-RAY DIFFRACTIONf_chiral_restr0.05646368
X-RAY DIFFRACTIONf_plane_restr0.01177529
X-RAY DIFFRACTIONf_dihedral_angle_d15.697916504
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.28-2.30.4274120.2516262X-RAY DIFFRACTION2.72
2.3-2.330.4062330.2657678X-RAY DIFFRACTION7.07
2.33-2.360.3263680.23631361X-RAY DIFFRACTION14.04
2.36-2.390.29791220.24522223X-RAY DIFFRACTION23.16
2.39-2.420.27971680.24083138X-RAY DIFFRACTION32.7
2.42-2.450.3142090.24154174X-RAY DIFFRACTION43.23
2.45-2.490.31662580.23265169X-RAY DIFFRACTION53.38
2.49-2.530.2773320.24095995X-RAY DIFFRACTION62.89
2.53-2.570.30373960.25067059X-RAY DIFFRACTION73.43
2.57-2.610.29654210.2457900X-RAY DIFFRACTION82.17
2.61-2.650.29614790.23988609X-RAY DIFFRACTION89.67
2.65-2.70.29044990.23699061X-RAY DIFFRACTION94.22
2.7-2.750.32564460.23089447X-RAY DIFFRACTION97.48
2.75-2.810.294960.22199585X-RAY DIFFRACTION99.18
2.81-2.870.28315100.22789661X-RAY DIFFRACTION99.8
2.87-2.940.2595180.21129622X-RAY DIFFRACTION99.92
2.94-3.010.25084980.20849671X-RAY DIFFRACTION99.97
3.01-3.090.28214910.21589689X-RAY DIFFRACTION99.98
3.09-3.180.26285110.20619647X-RAY DIFFRACTION99.99
3.18-3.290.26944900.20669696X-RAY DIFFRACTION99.98
3.29-3.40.25544850.1829736X-RAY DIFFRACTION99.97
3.4-3.540.22565060.16489699X-RAY DIFFRACTION99.99
3.54-3.70.23235330.15349699X-RAY DIFFRACTION100
3.7-3.90.19455080.14419698X-RAY DIFFRACTION99.95
3.9-4.140.18334770.12749801X-RAY DIFFRACTION99.96
4.14-4.460.15525110.11939730X-RAY DIFFRACTION99.98
4.46-4.910.17724930.12049823X-RAY DIFFRACTION99.93
4.91-5.620.1685370.13069811X-RAY DIFFRACTION99.92
5.62-7.080.19464900.14889930X-RAY DIFFRACTION99.95
7.08-76.190.21195250.17179992X-RAY DIFFRACTION97.52
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.827502673588-0.117518452322-0.0751883009141.266220278450.167254995881.060924362370.003219197245790.2021788251250.0926041740921-0.0702295964713-0.00803538367125-0.00555228017908-0.060289793673-0.0723349147659-2.89279479655E-50.1726745755480.01442816684940.03681425145060.2668473688690.05536927102550.143174244905240.945597906-28.646135275190.4766466409
20.940980139853-0.00425733128779-0.04675287782290.6542475361940.1078245804450.831305864910.01356129698580.296048787099-0.0913602935128-0.141641646152-0.00240350405431-0.007674935849040.113793713008-0.05623374468710.0002768346248490.245014310230.01378226454190.01722925314230.3032431448030.01432458523130.167098559859242.3178567-37.778875271383.8767350261
31.05291674532-0.338210599603-0.4832245367031.477545572490.2121514051651.066594914280.0225505817842-0.02803508024810.353436762148-0.0510145141662-0.01030533195410.151972711976-0.111056558575-0.118171408475-0.005622821211250.1912809300240.06105448882710.05100685004340.2775770167870.07874144283740.258381917172216.293298626-10.1828485207102.680639958
41.56699486885-0.303164965433-0.08837526347131.145385680220.08137909321020.586751409291-0.0164095533707-0.2820291036430.3715487998640.1158112853410.09956816216560.178461401973-0.0983898304455-0.08002844254180.001088875046750.2136216910390.06186498274850.08529081466140.346918084805-0.005092965936860.330114204505214.029796696-3.72710535148111.727285665
50.1034438530510.0172906326426-0.003112169377760.5918767011530.05786382072020.00625516364418-0.03158537112750.4281495842810.183172867063-0.713749930545-0.1037200793270.1240700343140.0381281569041-0.0749451682567-0.0111233548940.5886555036520.0834305427911-0.05055077918161.0152306830.1581028829290.32919607551233.548406861-27.173707025452.6043039901
60.107107202380.0706856481406-0.1351215120520.260634461362-0.1977267627060.257307206159-0.2411694077320.2774936984180.001646774873870.199246948261-0.16399444847-0.357760946569-0.2085116138380.121534983779-0.002627861058280.435028530916-0.02753251405220.04306439780870.490288613884-0.1118714671590.808838369769232.99574059424.9266362191106.380672335
70.482797179470.369262418862-0.1443102437831.304899325330.07387299147760.6990312008570.0119904703910.0486899275662-0.1152084752770.2378478426570.00458743003588-0.2946059692530.216290732541-0.01864076075310.0021221128910.45410532517-0.0289351198851-0.117568711420.138572545821-0.0469132086570.273930824105151.70717706-61.4018306379121.757038464
80.7989308919360.21974255568-0.08292836705441.11336805936-0.08768908468670.5788865518590.0407643131666-0.126958637507-0.2042988919190.436514828748-0.0146699139466-0.2907177667360.305773461696-0.07190267742720.01133198962750.622586723122-0.0536815834602-0.1832353544440.131673146663-0.00611173210740.306101186254151.39349044-70.6195557022128.476293738
90.7089458843670.2685039559110.1552681798051.30464418693-0.3584249488881.06466292062-0.05605933693550.016785120271-0.1714500661610.0160877164660.070456283551-0.3674925399530.09389195353480.08458311372340.001863997697520.215897904723-0.00561888241505-0.05455751818590.15518857596-0.1039621038390.4346083674171.258216648-47.495359244598.7405500264
100.8341293156230.08706991883720.3112770542181.05231915761-0.2073491318230.708145325681-0.1006353265670.165874731546-0.0663185778397-0.06887543818470.0759603434845-0.3375077288780.03715764182730.1247547561390.001167437706220.210222916696-0.0317598941840.01888252010020.245125172404-0.1068334492910.35676814843170.182706785-41.129075813489.4211026649
110.2829183401950.0717713049031-0.1892603431620.0990435168856-0.03122587009180.1300768556650.0276822960908-0.4136107014580.01334758776580.1813510493720.0866749487454-0.4237434292120.02124562036740.501067129612-0.04048217936760.99260564075-0.110010996538-0.4987872511020.7400156654050.008034033245390.707804472559176.125685234-64.3566271345151.174622032
120.100286726678-0.1000468875780.1397164942540.100568728144-0.1371036961320.201428810644-0.0156350128999-0.0453393977129-0.001458218956760.0740561242673-0.0524481913991-0.01007442811640.0658989065510.00718761534109-0.005919240327921.209137471450.147345045245-0.1237309840060.925215339205-0.07614759772130.326373191252167.461547302-61.5846492293159.751894198
130.150266099190.157035527742-0.01987557798970.2602655828030.1674203234670.374116290362-0.196954497212-0.3178715819090.6667788051640.1636863620180.027294897613-0.192707519752-0.452624577116-0.171249309448-0.007041547441990.56063209223-0.00156801285172-0.1210777470220.315957219887-0.1031798203680.501653635911161.20018636-9.2343560582100.526363532
141.065780486480.308522445793-0.02194058373631.14238888612-0.133513054880.9769204719590.0527608308294-0.14740575410.09092502202930.0257668409696-0.03285498469220.02858033429860.0839074945543-0.02002378929190.0001490284324060.198831141720.01384267266710.02927328268960.171415169469-0.05272804376970.150268309781146.089924314-28.058568652159.140939312
151.169026453010.07873121194890.3387146168350.62005233885-0.1359015701621.037967122960.109180032105-0.168681968951-0.06576445130360.0779876088648-0.04613087954340.03808029069290.224359052746-0.05396507661580.0007747376697820.273341502646-0.01176281407010.004903993488680.189408521098-0.03737180650610.165685490747145.145714893-37.3438275834165.615179782
160.7034936208140.345626741783-0.08125671897471.25835137877-0.2989867734431.153947223250.05682423691590.03873691929420.2010803349-0.0988449804199-0.0503137451460.04404418872260.02405991215830.126121483164-2.19706897278E-50.1826959046530.03432793180180.02861306378270.236957217147-0.04686833564740.190025139568170.192773915-8.21010352602147.512999308
170.90604640805-0.03533057796850.1182990778960.972540302407-0.2524940736810.4386364687150.00241230412590.1577317582490.227961241944-0.170341066569-0.00963588876649-0.0932026731902-0.02682876489850.127085816779-0.0004438370615680.2449156233650.02020996215480.05695169172960.2783619348880.004022335229780.213907232633172.018411888-1.47119555852138.563340193
180.2271370224780.2691473664610.04400932443240.3310934628060.02169569296880.0933004212687-0.0169768001733-0.599785883070.3244046512730.6940575567820.0119373960533-0.195189625902-0.0682520467878-0.08378171067960.07666815265650.532020891073-0.0678790232215-0.1031908397520.784299295886-0.2169598540690.337210282674153.064346349-26.664016939196.939809666
190.0582640098221-0.01783148828510.0309923961430.223156411952-0.06430885583140.03023905794350.021439098980.0240485096234-0.002096323911260.009880061847020.007985617752980.0203315276250.00618313700321-0.001857502566030.0001438786678710.899907955265-0.08334775891480.1012178500171.00343889780.1042246809820.719046313053143.076927271-27.6810448226203.943757166
200.200368291556-0.0262452365397-0.208709510340.3126105435510.1648035251750.278492100402-0.0968859495087-0.2155894814790.0576700020624-0.119921191499-0.1402259987180.304626883646-0.238035272732-0.150767072155-4.87495261244E-70.4136770065350.07186529114760.02540869571270.3940089544580.09477278171420.627855206038151.48027304326.3437028193143.606387419
210.740771884350.07362432219130.07893999262141.045002856540.4341999002861.28780042777-0.0253990283355-0.0899899598649-0.01123954027610.0024779332141-0.02986156394240.0729052679326-0.0177775343473-0.0518270805078-0.003234318335770.185643803190.1216797489310.02838448395990.1837878806220.05240079794480.179674689571216.026789697-45.241915627151.47316487
220.7535594999940.195881259740.0526145105620.7430850710070.2191299065870.6127481863070.0145596187599-0.2077936506310.06664951048730.108849661005-0.06467386590550.102132721553-0.0403683484206-0.0466852231138-7.04519394398E-50.2459737683260.07099504488850.04356916383820.2754247242070.03023500220770.167412842623217.081250814-38.9255731952160.829371799
230.610824751679-0.168264887956-0.1495312146730.9337066554910.4260083945240.9314060104590.03107920014030.046417083714-0.134472140569-0.023612351079-0.07547113863240.0615724460428-0.0260597754939-0.0228976992085-0.003432298602580.2047115428610.0960582763210.01325522855390.1388735092350.06993322503610.180726312597234.867181547-60.3914187743128.719924935
241.07609423613-0.001903786452020.1434660442570.736276242180.1700699780280.65322191820.01679007379590.101289662468-0.233328025466-0.0433881157243-0.005279092105180.08127664059320.08693505216380.02209697139850.006921034827080.2074814111220.0899725469413-0.01034577503360.1450541140340.007247416876160.229508771484234.51647898-69.7093890978122.177575187
250.203149535172-0.1271616056850.0902871585030.268910382519-0.2077690843890.284655614120.3818669051230.6962619759550.638700479312-0.117108951904-0.429339013027-0.101988356073-0.2279016058950.217017966537-0.0009930293759710.5118194415950.147869461140.1089880406450.5296858804750.08480571053360.491267556871227.678426743-7.88889466444149.869284816
260.196701079355-0.1097342428110.05271956448080.281606445704-0.03778209081170.20344845819-0.1579978649040.3892646908370.459743289121-0.5092512674890.221933519850.7810216323770.0946885235983-0.3463136887730.0004463410899820.4813944869450.0200277836089-0.205043323440.488966353525-0.02740244753770.632865598433210.958652339-62.80308730498.2479904914
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11(chain 'A' and resid 167 through 271)AA167 - 2711 - 105
22(chain 'B' and resid 279 through 743)BC279 - 7431 - 465
33(chain 'C' and resid 166 through 271)CT166 - 2711 - 106
44(chain 'D' and resid 279 through 743)DV279 - 7431 - 465
55(chain 'E' and resid 47 through 97)EE47 - 971 - 51
66(chain 'F' and resid 47 through 103)FF47 - 1031 - 57
77(chain 'G' and resid 166 through 271)GG166 - 2711 - 106
88(chain 'H' and resid 279 through 744)HH279 - 7441 - 466
99(chain 'I' and resid 167 through 271)II167 - 2711 - 105
1010(chain 'J' and resid 279 through 743)JJ279 - 7431 - 465
1111(chain 'K' and resid 46 through 94)KK46 - 941 - 49
1212(chain 'K' and resid 95 through 100)KK95 - 10050 - 55
1313(chain 'L' and resid 46 through 104)LL46 - 1041 - 59
1414(chain 'M' and resid 167 through 271)MM167 - 2711 - 105
1515(chain 'N' and resid 279 through 743)NN279 - 7431 - 465
1616(chain 'O' and resid 167 through 271)OO167 - 2711 - 105
1717(chain 'P' and resid 279 through 743)PP279 - 7431 - 465
1818(chain 'Q' and resid 46 through 97)QQ46 - 971 - 52
1919(chain 'Q' and resid 98 through 100)QQ98 - 10053 - 55
2020(chain 'R' and resid 46 through 104)RR46 - 1041 - 59
2121(chain 'S' and resid 166 through 271)SS166 - 2711 - 106
2222(chain 'T' and resid 279 through 743)TT279 - 7431 - 465
2323(chain 'U' and resid 167 through 271)UU167 - 2711 - 105
2424(chain 'V' and resid 279 through 744)VV279 - 7441 - 466
2525(chain 'W' and resid 46 through 101)WW46 - 1011 - 56
2626(chain 'X' and resid 46 through 100)XX46 - 1001 - 55

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